| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(=O)c2c3c(sc2nc1S[C@H](C)C(=O)c4c(n(c(=O)n(c4=O)C)C)N)C[C@@H](CC3)C |
| Molar mass | 489.15045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57616 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.519793 |
| InChI | InChI=1/C22H27N5O4S2/c1-6-27-20(30)14-12-8-7-10(2)9-13(12)33-18(14)24-21(27)32-11(3)16(28)15-17(23)25(4)22(31)26(5)19(15)29/h10-11H,6-9,23H2,1-5H3/t10-,11-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2215.122707 |
| Input SMILES | CCn1c(S[C@@H](C(=O)c2c(N)n(C)c(=O)n(c2=O)C)C)nc2c(c1=O)c1CC[C@H](Cc1s2)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C22H27N5O4S2/c1-6-27-20(30)14-12-8-7-10(2)9-13(12)33-18(14)24-21(27)32-11(3)16(28)15-17(23)25(4)22(31)26(5)19(15)29/h10-11H,6-9,23H2,1-5H3/t10-,11-/m1/s1 |
| Total Energy | -2215.092073 |
| Entropy | 3.213785D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2215.091129 |
| Standard InChI Key | InChIKey=GDUOCKSNIVYGPE-GHMZBOCLSA-N |
| Final Isomeric SMILES | CCN1[C]([N][C]2SC3=C(CC[C@@H](C)C3)[C]2C1=O)S[C@H](C)C(=O)[C]4[C](N)N(C)C(=O)N(C)C4=O |
| SMILES | CCN1[C]([N][C]2[C]([C]3=C(S2)C[C@@H](CC3)C)C1=O)S[C@@H]([C]([C]1[C](=O)N(C)C(=O)N([C]1[NH2])C)=O)C |
| Gibbs energy | -2215.186948 |
| Thermal correction to Energy | 0.550427 |
| Thermal correction to Enthalpy | 0.551371 |
| Thermal correction to Gibbs energy | 0.455551 |
