| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)C[C@H]1NN[C@@H](S1)NC(=O)[C@@H]2CC(=O)N(C2)CCC3=c4cc(ccc4=[NH+]C3)OC |
| Molar mass | 460.23824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.9677 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.607442 |
| InChI | InChI=1/C23H34N5O3S/c1-23(2,3)11-19-26-27-22(32-19)25-21(30)15-9-20(29)28(13-15)8-7-14-12-24-18-6-5-16(31-4)10-17(14)18/h5-6,10,15,19,22,24,26-27H,7-9,11-13H2,1-4H3,(H,25,30)/t15-,19+,22+/m1/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1784.282624 |
| Input SMILES | COc1ccc2=[NH+]CC(=c2c1)CCN1C[C@@H](CC1=O)C(=O)N[C@H]1NN[C@@H](S1)CC(C)(C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H34N5O3S/c1-23(2,3)11-19-26-27-22(32-19)25-21(30)15-9-20(29)28(13-15)8-7-14-12-24-18-6-5-16(31-4)10-17(14)18/h5-6,10,15,19,22,24,26-27H,7-9,11-13H2,1-4H3,(H,25,30)/t15-,19+,22+/m1/s1 |
| Total Energy | -1784.252231 |
| Entropy | 3.296965D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1784.251287 |
| Standard InChI Key | InChIKey=PFGFCUUEXVRXOG-MPHOGZCYSA-N |
| Final Isomeric SMILES | COC1=CC2=C(CCN3C[C@@H](CC3=O)C(=O)N[C@H]4NN[C@H](CC(C)(C)C)S4)CN[C]2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CCN1C[C@@H](CC1=O)C(=O)N[C@H]1NN[C@@H](S1)CC(C)(C)C)C[NH]2 |
| Gibbs energy | -1784.349586 |
| Thermal correction to Energy | 0.637834 |
| Thermal correction to Enthalpy | 0.638779 |
| Thermal correction to Gibbs energy | 0.540479 |
