| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)Cc2c(nc(n(c2=O)Cc3cc(ccc3C)C)Nc4ccc(cc4)C(=O)[O-])C |
| Molar mass | 480.22872 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54786 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.577859 |
| InChI | InChI=1/C30H30N3O3/c1-18-7-9-24(21(4)14-18)16-27-22(5)31-30(32-26-12-10-23(11-13-26)29(35)36)33(28(27)34)17-25-15-19(2)6-8-20(25)3/h6-15H,16-17H2,1-5H3,(H,31,32)/f/h32H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1540.974039 |
| Input SMILES | Cc1ccc(c(c1)Cn1c(Nc2ccc(cc2)C(=O)[O-])nc(c(c1=O)Cc1ccc(cc1C)C)C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C30H30N3O3/c1-18-7-9-24(21(4)14-18)16-27-22(5)31-30(32-26-12-10-23(11-13-26)29(35)36)33(28(27)34)17-25-15-19(2)6-8-20(25)3/h6-15H,16-17H2,1-5H3,(H,31,32) |
| Total Energy | -1540.941526 |
| Entropy | 3.522053D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1540.940582 |
| Standard InChI Key | InChIKey=OCACHLZYXQYLOT-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C[C]2[C](C)[N][C](N[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O)N(C[C]4[CH][C](C)[CH][CH][C]4C)C2=O)[C](C)[CH]1 |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)CN1[C]([N][C]([C]([C]1=O)C[C]1[CH][CH][C]([CH][C]1C)C)C)N[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)C |
| Gibbs energy | -1541.045592 |
| Thermal correction to Energy | 0.610372 |
| Thermal correction to Enthalpy | 0.611317 |
| Thermal correction to Gibbs energy | 0.506306 |
