| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(CC)C(=O)C[NH+]2CCCN(CC2)S(=O)(=O)c3c(noc3C)C)N |
| Molar mass | 526.24478 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.68802 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.654135 |
| InChI | InChI=1/C22H40N7O6S/c1-5-7-11-29-20(23)18(21(31)24-22(29)32)28(6-2)17(30)14-26-9-8-10-27(13-12-26)36(33,34)19-15(3)25-35-16(19)4/h16,18-20,26H,5-14,23H2,1-4H3,(H,24,31,32)/t16-,18-,19-,20+/m0/s1/f/h24H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2080.965732 |
| Input SMILES | CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C[NH+]1CCCN(CC1)S(=O)(=O)c1c(C)noc1C)CC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C22H40N7O6S/c1-5-7-11-29-20(23)18(21(31)24-22(29)32)28(6-2)17(30)14-26-9-8-10-27(13-12-26)36(33,34)19-15(3)25-35-16(19)4/h16,18-20,26H,5-14,23H2,1-4H3,(H,24,31,32)/t16-,18-,19-,20+/m0/s1 |
| Total Energy | -2080.930591 |
| Entropy | 3.615361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2080.929646 |
| Standard InChI Key | InChIKey=GXPSTSQCTQSDTO-FRYIKTPZSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H](N)[C@H](N(CC)C(=O)C[NH]2CCCN(CC2)[S](=O)(=O)[C@@H]3[C@H](C)ON=C3C)C(=O)NC1=O |
| SMILES | CCCCN1C(=O)NC(=O)[C@H]([C@@H]1N)N(C(=O)C[NH]1CCCN(CC1)S(=O)(=O)[C@@H]1[C@H](C)ON=C1C)CC |
| Gibbs energy | -2081.037438 |
| Thermal correction to Energy | 0.689276 |
| Thermal correction to Enthalpy | 0.690221 |
| Thermal correction to Gibbs energy | 0.582429 |
