| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N2C(=O)c3ccccc3/C(=C/Nc4ccccc4c5c([nH]c(=S)nn5)[O-])/C2=O |
| Molar mass | 494.12869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.92036 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.456253 |
| InChI | InChI=1/C27H21N5O3S/c1-15-11-12-17(13-16(15)2)32-25(34)19-8-4-3-7-18(19)21(26(32)35)14-28-22-10-6-5-9-20(22)23-24(33)29-27(36)31-30-23/h3-14,28H,1-2H3,(H2,29,31,33,36)/f/h29,36H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1928.078244 |
| Input SMILES | S=c1nnc(c([nH]1)[O-])c1ccccc1N/C=C\1/c2ccccc2C(=O)N(C1=O)c1ccc(c(c1)C)C |
| Number of orbitals | 584 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21N5O3S/c1-15-11-12-17(13-16(15)2)32-25(34)19-8-4-3-7-18(19)21(26(32)35)14-28-22-10-6-5-9-20(22)23-24(33)29-27(36)31-30-23/h3-14,28H,1-2H3,(H2,29,31,33,36) |
| Total Energy | -1928.050189 |
| Entropy | 3.029482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1928.049245 |
| Standard InChI Key | InChIKey=YOSHIZWQPRBRCO-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N2C(=O)[C]3[CH][CH][CH][CH][C]3[C]([CH]N[C]4[CH][CH][CH][CH][C]4[C]5[N][N][C](S)NC5=O)C2=O |
| SMILES | S[C]1[N][N][C](C(=O)N1)[C]1[CH][CH][CH][CH][C]1[NH][CH][C]1[C]2[CH][CH][CH][CH][C]2C(=O)N(C1=O)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1928.139569 |
| Thermal correction to Energy | 0.484308 |
| Thermal correction to Enthalpy | 0.485252 |
| Thermal correction to Gibbs energy | 0.394928 |
