| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CC1CC1)C(=O)CSc2nnc(n2[C@@H](C(C)C)C(=O)[O-])c3cccs3 |
| Molar mass | 435.15246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0793 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.489545 |
| InChI | InChI=1/C20H27N4O3S2/c1-4-9-23(11-14-7-8-14)16(25)12-29-20-22-21-18(15-6-5-10-28-15)24(20)17(13(2)3)19(26)27/h5-6,10,13-14,17H,4,7-9,11-12H2,1-3H3/t17-/m0/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -2009.984316 |
| Input SMILES | CCCN(C(=O)CSc1nnc(n1[C@H](C(=O)[O-])C(C)C)c1cccs1)CC1CC1 |
| Number of orbitals | 497 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C20H27N4O3S2/c1-4-9-23(11-14-7-8-14)16(25)12-29-20-22-21-18(15-6-5-10-28-15)24(20)17(13(2)3)19(26)27/h5-6,10,13-14,17H,4,7-9,11-12H2,1-3H3/t17-/m0/s1 |
| Total Energy | -2009.955262 |
| Entropy | 3.219554D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2009.954318 |
| Standard InChI Key | InChIKey=LYGIZZQJVSSWOX-KRWDZBQOSA-N |
| Final Isomeric SMILES | CCCN(CC1CC1)C(=O)CS[C]2[N][N][C](N2[C@H]([C]([O])[O])C(C)C)c3sccc3 |
| SMILES | CCCN(C(=O)CS[C]1[N][N][C]([N]1[C@H]([C]([O])[O])C(C)C)C1=[CH][CH]=[CH]S1)CC1CC1 |
| Gibbs energy | -2010.050309 |
| Thermal correction to Energy | 0.518598 |
| Thermal correction to Enthalpy | 0.519543 |
| Thermal correction to Gibbs energy | 0.423552 |
