| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)NC(=O)NC1CCCCC1)Sc2nnc(n2c3ccccc3)N4CCCCC4 |
| Molar mass | 456.23075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70189 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.58346 |
| InChI | InChI=1/C23H32N6O2S/c1-17(20(30)25-21(31)24-18-11-5-2-6-12-18)32-23-27-26-22(28-15-9-4-10-16-28)29(23)19-13-7-3-8-14-19/h3,7-8,13-14,17-18H,2,4-6,9-12,15-16H2,1H3,(H2,24,25,30,31)/t17-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1762.983744 |
| Input SMILES | O=C(NC(=O)[C@H](Sc1nnc(n1c1ccccc1)N1CCCCC1)C)NC1CCCCC1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C23H32N6O2S/c1-17(20(30)25-21(31)24-18-11-5-2-6-12-18)32-23-27-26-22(28-15-9-4-10-16-28)29(23)19-13-7-3-8-14-19/h3,7-8,13-14,17-18H,2,4-6,9-12,15-16H2,1H3,(H2,24,25,30,31)/t17-/m1/s1 |
| Total Energy | -1762.954864 |
| Entropy | 3.210532D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1762.95392 |
| Standard InChI Key | InChIKey=ZORILSJAZQQKMP-QGZVFWFLSA-N |
| Final Isomeric SMILES | C[C@@H](S[C]1[N][N][C](N2CCCCC2)N1[C]3[CH][CH][CH][CH][CH]3)C(=O)NC(=O)NC4CCCCC4 |
| SMILES | O=C(NC(=O)[C@H](S[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][CH][CH]1)N1CCCCC1)C)NC1CCCCC1 |
| Gibbs energy | -1763.049642 |
| Thermal correction to Energy | 0.61234 |
| Thermal correction to Enthalpy | 0.613284 |
| Thermal correction to Gibbs energy | 0.517562 |
