| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[NH+]1CCN(CC1)c2c3c4c(sc3nc(n2)SCC(=O)NC5CCCCC5)COC(C4)(C)C |
| Molar mass | 532.27799 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67766 |
| Number of basis functions | 632 |
| Zero Point Vibrational Energy | 0.730001 |
| InChI | InChI=1/C27H42N5O2S2/c1-18(2)15-31-10-12-32(13-11-31)24-23-20-14-27(3,4)34-16-21(20)36-25(23)30-26(29-24)35-17-22(33)28-19-8-6-5-7-9-19/h18-19,31H,5-17H2,1-4H3,(H,28,33)/f/h28H |
| Number of occupied orbitals | 143 |
| Energy at 0K | -2262.999108 |
| Input SMILES | CC(C[NH+]1CCN(CC1)c1nc(SCC(=O)NC2CCCCC2)nc2c1c1CC(C)(C)OCc1s2)C |
| Number of orbitals | 632 |
| Number of virtual orbitals | 489 |
| Standard InChI | InChI=1S/C27H42N5O2S2/c1-18(2)15-31-10-12-32(13-11-31)24-23-20-14-27(3,4)34-16-21(20)36-25(23)30-26(29-24)35-17-22(33)28-19-8-6-5-7-9-19/h18-19,31H,5-17H2,1-4H3,(H,28,33) |
| Total Energy | -2262.964932 |
| Entropy | 3.544089D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2262.963988 |
| Standard InChI Key | InChIKey=WWNYGPCVCHONHT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)C[NH]1CCN(CC1)c2nc(SCC(=O)NC3CCCCC3)nc4sc5COC(C)(C)Cc5c24 |
| SMILES | CC(C[NH]1CCN(CC1)c1nc(SCC(=O)NC2CCCCC2)nc2c1c1CC(C)(C)OCc1s2)C |
| Gibbs energy | -2263.069655 |
| Thermal correction to Energy | 0.764177 |
| Thermal correction to Enthalpy | 0.765121 |
| Thermal correction to Gibbs energy | 0.659454 |
