| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)c2nnc(n2CCC(=O)[O-])SCC(=O)N(CCC(=O)N)c3ccccc3 |
| Molar mass | 466.1549 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.3631 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.483573 |
| InChI | InChI=1/C23H24N5O4S/c1-16-6-5-7-17(14-16)22-25-26-23(28(22)13-11-21(31)32)33-15-20(30)27(12-10-19(24)29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H2,24,29)/f/h24H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1853.740772 |
| Input SMILES | [O-]C(=O)CCn1c(SCC(=O)N(c2ccccc2)CCC(=O)N)nnc1c1cccc(c1)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H24N5O4S/c1-16-6-5-7-17(14-16)22-25-26-23(28(22)13-11-21(31)32)33-15-20(30)27(12-10-19(24)29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H2,24,29) |
| Total Energy | -1853.710804 |
| Entropy | 3.369478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1853.70986 |
| Standard InChI Key | InChIKey=RVAPRLCCUIGUCX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)[C]2[N][N][C](SCC(=O)N(CCC(N)=O)[C]3[CH][CH][CH][CH][CH]3)N2CCC([O])=O |
| SMILES | NC(=O)CCN([C]1[CH][CH][CH][CH][CH]1)C(=O)CS[C]1[N][N][C]([N]1CC[C]([O])=O)[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1853.810321 |
| Thermal correction to Energy | 0.513542 |
| Thermal correction to Enthalpy | 0.514486 |
| Thermal correction to Gibbs energy | 0.414025 |
