| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(c4c(s3)CCC4)C(=O)N)c5ccco5 |
| Molar mass | 465.09293 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89018 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.416515 |
| InChI | InChI=1/C22H19N5O3S2/c23-19(29)18-14-8-4-10-16(14)32-21(18)24-17(28)12-31-22-26-25-20(15-9-5-11-30-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H2,23,29)(H,24,28)/f/h24H,23H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2135.585396 |
| Input SMILES | O=C(Nc1sc2c(c1C(=O)N)CCC2)CSc1nnc(n1c1ccccc1)c1ccco1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H19N5O3S2/c23-19(29)18-14-8-4-10-16(14)32-21(18)24-17(28)12-31-22-26-25-20(15-9-5-11-30-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H2,23,29)(H,24,28) |
| Total Energy | -2135.558504 |
| Entropy | 3.080295D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2135.55756 |
| Standard InChI Key | InChIKey=JMCFWAQEGQCCDI-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)[C]1[C](NC(=O)CS[C]2[N][N][C](N2[C]3[CH][CH][CH][CH][CH]3)c4occc4)SC5=C1CCC5 |
| SMILES | O=C(N[C]1SC2=[C]([C]1C(=O)N)CCC2)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][CH][CH]1)C1=[CH][CH]=CO1 |
| Gibbs energy | -2135.649399 |
| Thermal correction to Energy | 0.443406 |
| Thermal correction to Enthalpy | 0.444351 |
| Thermal correction to Gibbs energy | 0.352512 |
