| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCCC(C)C)NC(=O)CSc1nnc(n1C[C@@H]2CCCO2)CCC(=O)N |
| Molar mass | 425.24606 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.50898 |
| Number of basis functions | 509 |
| Zero Point Vibrational Energy | 0.594097 |
| InChI | InChI=1/C20H35N5O3S/c1-14(2)6-4-7-15(3)22-19(27)13-29-20-24-23-18(10-9-17(21)26)25(20)12-16-8-5-11-28-16/h14-16H,4-13H2,1-3H3,(H2,21,26)(H,22,27)/t15-,16+/m1/s1/f/h22H,21H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1671.52 |
| Input SMILES | CC(CCC[C@H](NC(=O)CSc1nnc(n1C[C@@H]1CCCO1)CCC(=O)N)C)C |
| Number of orbitals | 509 |
| Number of virtual orbitals | 394 |
| Standard InChI | InChI=1S/C20H35N5O3S/c1-14(2)6-4-7-15(3)22-19(27)13-29-20-24-23-18(10-9-17(21)26)25(20)12-16-8-5-11-28-16/h14-16H,4-13H2,1-3H3,(H2,21,26)(H,22,27)/t15-,16+/m1/s1 |
| Total Energy | -1671.48825 |
| Entropy | 3.526715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.487306 |
| Standard InChI Key | InChIKey=YCAKFVJTQDOKNW-CVEARBPZSA-N |
| Final Isomeric SMILES | CC(C)CCC[C@@H](C)NC(=O)CS[C]1[N][N][C](CCC(N)=O)N1C[C@@H]2CCCO2 |
| SMILES | CC(CCC[C@H](NC(=O)CS[C]1[N][N][C](N1C[C@@H]1CCCO1)CCC(=O)N)C)C |
| Gibbs energy | -1671.592455 |
| Thermal correction to Energy | 0.625847 |
| Thermal correction to Enthalpy | 0.626792 |
| Thermal correction to Gibbs energy | 0.521642 |
