| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(n(n1)C)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2c5ccccc5 |
| Molar mass | 465.12932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68855 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.465712 |
| InChI | InChI=1/C23H23N5O2S2/c1-14-12-18(27(2)26-14)24-19(29)13-31-23-25-21-20(16-10-6-7-11-17(16)32-21)22(30)28(23)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,24,29)/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2100.913287 |
| Input SMILES | O=C(Nc1cc(nn1C)C)CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H23N5O2S2/c1-14-12-18(27(2)26-14)24-19(29)13-31-23-25-21-20(16-10-6-7-11-17(16)32-21)22(30)28(23)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,24,29) |
| Total Energy | -2100.885382 |
| Entropy | 3.100084D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2100.884438 |
| Standard InChI Key | InChIKey=NNKIXOYUDQTCNC-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](NC(=O)CS[C]2[N][C]3SC4=C(CCCC4)[C]3C(=O)N2[C]5[CH][CH][CH][CH][CH]5)N(C)[N]1 |
| SMILES | O=C(N[C]1[CH][C]([N][N]1C)C)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1[C]1[CH][CH][CH][CH][CH]1)CCCC3 |
| Gibbs energy | -2100.976867 |
| Thermal correction to Energy | 0.493618 |
| Thermal correction to Enthalpy | 0.494562 |
| Thermal correction to Gibbs energy | 0.402133 |
