| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)[C@H]2C(=C(N=C3N2C(=CS3)/C=C(/NCc4ccncc4)\[O-])C)C(=O)OC |
| Molar mass | 447.14909 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.24308 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.464719 |
| InChI | InChI=1/C24H23N4O3S/c1-15-5-4-6-18(11-15)22-21(23(30)31-3)16(2)27-24-28(22)19(14-32-24)12-20(29)26-13-17-7-9-25-10-8-17/h4-12,14,22,26H,13H2,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1761.687794 |
| Input SMILES | COC(=O)C1=C(C)N=C2N([C@H]1c1cccc(c1)C)C(=CS2)/C=C(/NCc1ccncc1)\[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H23N4O3S/c1-15-5-4-6-18(11-15)22-21(23(30)31-3)16(2)27-24-28(22)19(14-32-24)12-20(29)26-13-17-7-9-25-10-8-17/h4-12,14,22,26H,13H2,1-3H3/t22-/m0/s1 |
| Total Energy | -1761.659625 |
| Entropy | 3.127553D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1761.65868 |
| Standard InChI Key | InChIKey=LKKIXELKQJUNLZ-QFIPXVFZSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NC[C]3[CH][CH][N][CH][CH]3)N2[C@H]1[C]4[CH][CH][CH][C](C)[CH]4 |
| SMILES | CO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][C]([CH]1)C)[C](=CS2)[CH][C]([O])NC[C]1[CH][CH][N][CH][CH]1)C)=O |
| Gibbs energy | -1761.751928 |
| Thermal correction to Energy | 0.492889 |
| Thermal correction to Enthalpy | 0.493833 |
| Thermal correction to Gibbs energy | 0.400586 |
