| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c(=O)c3ccccc3n4c2nnc4S[C@H](C(C)C)C(=O)NC(=O)N |
| Molar mass | 462.24131 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.48421 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.607769 |
| InChI | InChI=1/C22H34N6O3S/c1-12(2)17(18(29)24-20(23)31)32-22-26-25-21-27(15-10-6-4-8-13(15)3)19(30)14-9-5-7-11-16(14)28(21)22/h12-17H,4-11H2,1-3H3,(H3,23,24,29,31)/t13-,14+,15+,16+,17+/m0/s1/f/h24H,23H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1801.133913 |
| Input SMILES | NC(=O)NC(=O)[C@@H](C(C)C)Sc1nnc2n1c1ccccc1c(=O)n2c1ccccc1C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C22H34N6O3S/c1-12(2)17(18(29)24-20(23)31)32-22-26-25-21-27(15-10-6-4-8-13(15)3)19(30)14-9-5-7-11-16(14)28(21)22/h12-17H,4-11H2,1-3H3,(H3,23,24,29,31)/t13-,14+,15+,16+,17+/m0/s1 |
| Total Energy | -1801.104051 |
| Entropy | 3.198323D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1801.103107 |
| Standard InChI Key | InChIKey=REMXQJZSIFLYJR-MZBWOGCUSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](S[C]1[N][N][C]2N1[C@@H]3CCCC[C@H]3C(=O)N2[C@@H]4CCCC[C@@H]4C)C(=O)NC(N)=O |
| SMILES | NC(=O)NC(=O)[C@@H](C(C)C)S[C]1[N][N][C]2[N@@]1[C@@H]1CCCC[C@H]1C(=O)N2[C@@H]1CCCC[C@@H]1C |
| Gibbs energy | -1801.198465 |
| Thermal correction to Energy | 0.63763 |
| Thermal correction to Enthalpy | 0.638574 |
| Thermal correction to Gibbs energy | 0.543217 |
