| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CSc3nnc(n3N)c4ccco4 |
| Molar mass | 510.17977 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49345 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.530299 |
| InChI | InChI=1/C23H26N8O4S/c1-14(2)11-29(17(32)13-36-23-28-27-20(31(23)25)16-9-6-10-35-16)18-19(24)30(22(34)26-21(18)33)12-15-7-4-3-5-8-15/h3-10,14H,11-13,24-25H2,1-2H3,(H,26,33,34)/f/h26H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2018.106699 |
| Input SMILES | CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CSc1nnc(n1N)c1ccco1)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C23H26N8O4S/c1-14(2)11-29(17(32)13-36-23-28-27-20(31(23)25)16-9-6-10-35-16)18-19(24)30(22(34)26-21(18)33)12-15-7-4-3-5-8-15/h3-10,14H,11-13,24-25H2,1-2H3,(H,26,33,34) |
| Total Energy | -2018.074786 |
| Entropy | 3.431729D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2018.073842 |
| Standard InChI Key | InChIKey=AVQDJVPPENWAHE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)CS[C]3[N][N][C](N3N)c4occc4 |
| SMILES | CC(CN([C]1[C](N)N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C(=O)CS[C]1[N][N][C](N1N)C1=[CH][CH]=CO1)C |
| Gibbs energy | -2018.176159 |
| Thermal correction to Energy | 0.562212 |
| Thermal correction to Enthalpy | 0.563156 |
| Thermal correction to Gibbs energy | 0.460839 |
