| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2n3c(cc(=O)[nH]c3=O)NC(=O)CSc4nnc5n4c6ccccc6cc5 |
| Molar mass | 494.11611 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21126 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.436012 |
| InChI | InChI=1/C26H18N6O3S/c33-23-14-22(31(25(35)28-23)20-11-5-8-16-6-1-3-9-18(16)20)27-24(34)15-36-26-30-29-21-13-12-17-7-2-4-10-19(17)32(21)26/h1-14H,15H2,(H,27,34)(H,28,33,35)/f/h27-28H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1943.472871 |
| Input SMILES | O=C(Nc1cc(=O)[nH]c(=O)n1c1cccc2c1cccc2)CSc1nnc2n1c1ccccc1cc2 |
| Number of orbitals | 580 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C26H18N6O3S/c33-23-14-22(31(25(35)28-23)20-11-5-8-16-6-1-3-9-18(16)20)27-24(34)15-36-26-30-29-21-13-12-17-7-2-4-10-19(17)32(21)26/h1-14H,15H2,(H,27,34)(H,28,33,35) |
| Total Energy | -1943.446116 |
| Entropy | 3.037095D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1943.445172 |
| Standard InChI Key | InChIKey=VNLSSVLUNIJUKJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N][N][C]2C=C[C]3[CH][CH][CH][CH][C]3N12)NC4=CC(=O)NC(=O)N4[C]5[CH]C=C[C]6C=CC=C[C]56 |
| SMILES | O=C(Nc1cc(=O)[nH]c(=O)n1[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CS[C]1[N][N][C]2[CH]=C[C]3[C]([CH][CH][CH][CH]3)[N@]12 |
| Gibbs energy | -1943.535723 |
| Thermal correction to Energy | 0.462767 |
| Thermal correction to Enthalpy | 0.463711 |
| Thermal correction to Gibbs energy | 0.37316 |
