| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)n2c(=O)c3ccccc3n4c2nnc4SCC(=O)Nc5ccccc5C(=O)[O-])C |
| Molar mass | 516.26445 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61509 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.681901 |
| InChI | InChI=1/C26H38N5O4S/c1-15-11-12-16(2)21(13-15)30-23(33)18-8-4-6-10-20(18)31-25(30)28-29-26(31)36-14-22(32)27-19-9-5-3-7-17(19)24(34)35/h15-21H,3-14H2,1-2H3,(H,27,32)/t15-,16-,17+,18+,19-,20+,21+/m0/s1/f/h27H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1975.322597 |
| Input SMILES | O=C(Nc1ccccc1C(=O)[O-])CSc1nnc2n1c1ccccc1c(=O)n2c1cc(C)ccc1C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C26H38N5O4S/c1-15-11-12-16(2)21(13-15)30-23(33)18-8-4-6-10-20(18)31-25(30)28-29-26(31)36-14-22(32)27-19-9-5-3-7-17(19)24(34)35/h15-21H,3-14H2,1-2H3,(H,27,32)/t15-,16-,17+,18+,19-,20+,21+/m0/s1 |
| Total Energy | -1975.290505 |
| Entropy | 3.401107D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.289561 |
| Standard InChI Key | InChIKey=PIMMJALCPCOMJR-UMKHLJCSSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H](C)[C@@H](C1)N2[C]3[N][N][C](SCC(=O)N[C@H]4CCCC[C@H]4C([O])=O)N3[C@@H]5CCCC[C@H]5C2=O |
| SMILES | C[C@H]1CC[C@@H]([C@@H](C1)N1C(=O)[C@@H]2CCCC[C@H]2[N@]2[C]1[N][N][C]2SC[C]([NH][C@H]1CCCC[C@H]1[C]([O])=O)=O)C |
| Gibbs energy | -1975.390965 |
| Thermal correction to Energy | 0.713993 |
| Thermal correction to Enthalpy | 0.714937 |
| Thermal correction to Gibbs energy | 0.613533 |
