| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1c2ccccc2[C@@]3(C1=O)c4c(=O)c5cc(c(cc5oc4C(=O)N3Cc6ccccc6)C)C |
| Molar mass | 478.18926 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1416 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.534843 |
| InChI | InChI=1/C30H26N2O4/c1-4-14-31-23-13-9-8-12-22(23)30(29(31)35)25-26(33)21-15-18(2)19(3)16-24(21)36-27(25)28(34)32(30)17-20-10-6-5-7-11-20/h5-13,15-16H,4,14,17H2,1-3H3/t30-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1559.071824 |
| Input SMILES | CCCN1c2ccccc2[C@]2(C1=O)N(Cc1ccccc1)C(=O)c1c2c(=O)c2cc(C)c(cc2o1)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C30H26N2O4/c1-4-14-31-23-13-9-8-12-22(23)30(29(31)35)25-26(33)21-15-18(2)19(3)16-24(21)36-27(25)28(34)32(30)17-20-10-6-5-7-11-20/h5-13,15-16H,4,14,17H2,1-3H3/t30-/m0/s1 |
| Total Energy | -1559.042684 |
| Entropy | 3.107798D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1559.04174 |
| Standard InChI Key | InChIKey=DWLGHNLWCGSRCE-PMERELPUSA-N |
| Final Isomeric SMILES | CCCN1[C]2[CH][CH][CH][CH][C]2[C@@]3(N(C[C]4[CH][CH][CH][CH][CH]4)C(=O)C5=C3C(=O)[C]6[CH][C](C)[C](C)[CH][C]6O5)C1=O |
| SMILES | CCCN1[C]2[CH][CH][CH][CH][C]2[C@]2(C1=O)N(C[C]1[CH][CH][CH][CH][CH]1)C(=O)C1=C2C(=O)[C]2[CH][C]([C]([CH][C]2O1)C)C |
| Gibbs energy | -1559.134399 |
| Thermal correction to Energy | 0.563983 |
| Thermal correction to Enthalpy | 0.564927 |
| Thermal correction to Gibbs energy | 0.472268 |
