| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)[C@H](NC(=O)C[NH2+][C@H](CC(=O)N)C(=O)[O-])OC(=O)[C@H](CS)N |
| Molar mass | 422.14714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.78082 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.471901 |
| InChI | InChI=1/C15H26N4O8S/c1-15(2,3)27-14(25)11(26-13(24)7(16)6-28)19-10(21)5-18-8(12(22)23)4-9(17)20/h7-8,11,28H,4-6,16,18H2,1-3H3,(H2,17,20)(H,19,21)/t7-,8+,11+/m0/s1/f/h19H,17H2 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1796.953618 |
| Input SMILES | SC[C@@H](C(=O)O[C@H](C(=O)OC(C)(C)C)NC(=O)C[NH2+][C@@H](C(=O)[O-])CC(=O)N)N |
| Number of orbitals | 476 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C15H26N4O8S/c1-15(2,3)27-14(25)11(26-13(24)7(16)6-28)19-10(21)5-18-8(12(22)23)4-9(17)20/h7-8,11,28H,4-6,16,18H2,1-3H3,(H2,17,20)(H,19,21)/t7-,8+,11+/m0/s1 |
| Total Energy | -1796.922813 |
| Entropy | 3.385108D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1796.921869 |
| Standard InChI Key | InChIKey=XINCLRUURKUKTF-VAOFZXAKSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)[C@H](NC(=O)C[NH2][C@H](CC(N)=O)C([O])=O)OC(=O)[C@@H](N)CS |
| SMILES | SC[C@@H](C(=O)O[C@H](C(=O)OC(C)(C)C)NC(=O)C[NH2][C@@H]([C]([O])=O)C[C]([NH2])=O)N |
| Gibbs energy | -1797.022796 |
| Thermal correction to Energy | 0.502706 |
| Thermal correction to Enthalpy | 0.50365 |
| Thermal correction to Gibbs energy | 0.402723 |
