| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)N2C(=O)/C(=C/c3ccc4c(c3)CCCN4Cc5ccccc5)/C(=NC2=S)[O-] |
| Molar mass | 494.19022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.63655 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.556105 |
| InChI | InChI=1/C30H29N3O2S/c1-20(2)23-11-13-25(14-12-23)33-29(35)26(28(34)31-30(33)36)18-22-10-15-27-24(17-22)9-6-16-32(27)19-21-7-4-3-5-8-21/h3-5,7-8,10-15,17-18,20H,6,9,16,19H2,1-2H3,(H,31,34,36)/b26-18+/f/h36H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1862.453043 |
| Input SMILES | S=C1N=C([O-])/C(=C\c2ccc3c(c2)CCCN3Cc2ccccc2)/C(=O)N1c1ccc(cc1)C(C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C30H29N3O2S/c1-20(2)23-11-13-25(14-12-23)33-29(35)26(28(34)31-30(33)36)18-22-10-15-27-24(17-22)9-6-16-32(27)19-21-7-4-3-5-8-21/h3-5,7-8,10-15,17-18,20H,6,9,16,19H2,1-2H3,(H,31,34,36)/b26-18+ |
| Total Energy | -1862.423374 |
| Entropy | 3.301023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1862.42243 |
| Standard InChI Key | InChIKey=RBUJSBLSVOFQJO-NLRVBDNBSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)N2[C](S)[N]C(=O)C(=C\[C]3[CH][CH][C]4[C]([CH]3)CCCN4C[C]5[CH][CH][CH][CH][CH]5)/C2=O |
| SMILES | O=C1/C(=C/[C]2[CH][CH][C]3[C]([CH]2)CCCN3C[C]2[CH][CH][CH][CH][CH]2)/[C](=O)[N][C](S)N1[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1862.52085 |
| Thermal correction to Energy | 0.585774 |
| Thermal correction to Enthalpy | 0.586718 |
| Thermal correction to Gibbs energy | 0.488298 |
