| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)N2C(=O)[C@@]3([C@@H]4C(=c5ccccc5=[NH+]4)[C@H](CN3C2=O)c6ccccc6OC)C |
| Molar mass | 480.22872 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.72715 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.587152 |
| InChI | InChI=1/C30H30N3O3/c1-18(2)19-13-15-20(16-14-19)33-28(34)30(3)27-26(22-10-5-7-11-24(22)31-27)23(17-32(30)29(33)35)21-9-6-8-12-25(21)36-4/h5-16,18,23,27,31H,17H2,1-4H3/t23-,27+,30+/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1540.720529 |
| Input SMILES | COc1ccccc1[C@H]1CN2C(=O)N(C(=O)[C@@]2([C@@H]2C1=c1ccccc1=[NH+]2)C)c1ccc(cc1)C(C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C30H30N3O3/c1-18(2)19-13-15-20(16-14-19)33-28(34)30(3)27-26(22-10-5-7-11-24(22)31-27)23(17-32(30)29(33)35)21-9-6-8-12-25(21)36-4/h5-16,18,23,27,31H,17H2,1-4H3/t23-,27+,30+/m1/s1 |
| Total Energy | -1540.690996 |
| Entropy | 3.156767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1540.690052 |
| Standard InChI Key | InChIKey=MSGFFGGUBVAETL-MGTSJQRLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]2CN3C(=O)N([C]4[CH][CH][C]([CH][CH]4)C(C)C)C(=O)[C@]3(C)[C@H]5N[C]6C=CC=CC6=C25 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]1CN2C(=O)N(C(=O)[C@@]2([C@@H]2C1=[C]1[CH]=[CH][CH]=[CH][C]1[NH]2)C)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1540.784171 |
| Thermal correction to Energy | 0.616684 |
| Thermal correction to Enthalpy | 0.617629 |
| Thermal correction to Gibbs energy | 0.523509 |
