| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCn1c(nc2c1c(=O)[nH]c(=O)n2CCCC)CCC(=O)NCc3ccc(cc3)C[NH+](C)C |
| Molar mass | 497.32401 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.46432 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.721721 |
| InChI | InChI=1/C27H45N6O3/c1-5-7-9-17-32-22(29-25-24(32)26(35)30-27(36)33(25)16-8-6-2)14-15-23(34)28-18-20-10-12-21(13-11-20)19-31(3)4/h10-13,22,24-25,29,31H,5-9,14-19H2,1-4H3,(H,28,34)(H,30,35,36)/t22-,24-,25-/m0/s1/f/h28,30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1596.784251 |
| Input SMILES | CCCCCn1c(CCC(=O)NCc2ccc(cc2)C[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2CCCC |
| Number of orbitals | 622 |
| Number of virtual orbitals | 488 |
| Standard InChI | InChI=1S/C27H45N6O3/c1-5-7-9-17-32-22(29-25-24(32)26(35)30-27(36)33(25)16-8-6-2)14-15-23(34)28-18-20-10-12-21(13-11-20)19-31(3)4/h10-13,22,24-25,29,31H,5-9,14-19H2,1-4H3,(H,28,34)(H,30,35,36)/t22-,24-,25-/m0/s1 |
| Total Energy | -1596.748054 |
| Entropy | 3.851618D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1596.74711 |
| Standard InChI Key | InChIKey=ZTZKVYNQOWMZJR-HVCNVCAESA-N |
| Final Isomeric SMILES | CCCCCN1[C@@H](CCC(=O)NCc2ccc(C[NH](C)C)cc2)N[C@@H]3[C@H]1C(=O)NC(=O)N3CCCC |
| SMILES | CCCCCN1[C@@H](CCC(=O)NCc2ccc(cc2)C[NH](C)C)N[C@@H]2[C@H]1C(=O)NC(=O)N2CCCC |
| Gibbs energy | -1596.861946 |
| Thermal correction to Energy | 0.757918 |
| Thermal correction to Enthalpy | 0.758862 |
| Thermal correction to Gibbs energy | 0.644027 |
