| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1[C@@H]2CCCC[C@@H]2C(=O)[C@H](C1=O)C(=O)/N=c/3\[nH]c(cs3)C45CC6CC(C4)CC(C6)C5 |
| Molar mass | 471.25556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.03143 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.657671 |
| InChI | InChI=1/C26H37N3O3S/c1-2-7-29-19-6-4-3-5-18(19)22(30)21(24(29)32)23(31)28-25-27-20(14-33-25)26-11-15-8-16(12-26)10-17(9-15)13-26/h15-21H,2-14H2,1H3,(H,27,28,31)/t15-,16+,17-,18-,19+,20-,21-,26-/m0/s1/f/h27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1790.979944 |
| Input SMILES | CCCN1C(=O)[C@H](C(=O)/N=c\2/scc([nH]2)C23CC4CC(C3)CC(C2)C4)C(=O)[C@@H]2[C@H]1CCCC2 |
| Number of orbitals | 573 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C26H37N3O3S/c1-2-7-29-19-6-4-3-5-18(19)22(30)21(24(29)32)23(31)28-25-27-20(14-33-25)26-11-15-8-16(12-26)10-17(9-15)13-26/h15-21H,2-14H2,1H3,(H,27,28,31)/t15-,16+,17-,18-,19+,20-,21-,26-/m0/s1 |
| Total Energy | -1790.952458 |
| Entropy | 3.018782D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1790.951514 |
| Standard InChI Key | InChIKey=DUTHXZWKDVMKSR-TZNDKTBBSA-N |
| Final Isomeric SMILES | CCCN1[C@@H]2CCCC[C@@H]2C(=O)[C@@H](C(=O)[N][C]3N[C@@H](CS3)C45CC6CC(CC(C6)C4)C5)C1=O |
| SMILES | CCCN1[C@@H]2CCCC[C@@H]2C(=O)[C@H](C1=O)[C]([N][C]1[NH][C@@H](CS1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)=O |
| Gibbs energy | -1791.041519 |
| Thermal correction to Energy | 0.685157 |
| Thermal correction to Enthalpy | 0.686101 |
| Thermal correction to Gibbs energy | 0.596096 |
