| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1Cc2cccc(c2C1)N[C@@H](C)C(=O)NC(=O)Nc3ccc(cc3C)C |
| Molar mass | 395.2447 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53699 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.556142 |
| InChI | InChI=1/C23H31N4O2/c1-5-11-27-13-18-7-6-8-21(19(18)14-27)24-17(4)22(28)26-23(29)25-20-10-9-15(2)12-16(20)3/h6-10,12,17,24,27H,5,11,13-14H2,1-4H3,(H2,25,26,28,29)/t17-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1255.861514 |
| Input SMILES | CCC[NH+]1Cc2c(C1)c(ccc2)N[C@H](C(=O)NC(=O)Nc1ccc(cc1C)C)C |
| Number of orbitals | 497 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C23H31N4O2/c1-5-11-27-13-18-7-6-8-21(19(18)14-27)24-17(4)22(28)26-23(29)25-20-10-9-15(2)12-16(20)3/h6-10,12,17,24,27H,5,11,13-14H2,1-4H3,(H2,25,26,28,29)/t17-/m0/s1 |
| Total Energy | -1255.834189 |
| Entropy | 2.984672D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1255.833245 |
| Standard InChI Key | InChIKey=FKANYSBADGJSSG-KRWDZBQOSA-N |
| Final Isomeric SMILES | CCC[NH]1C[C]2[CH][CH][CH][C](N[C@@H](C)C(=O)NC(=O)N[C]3[CH][CH][C](C)[CH][C]3C)[C]2C1 |
| SMILES | CCC[NH]1C[C]2[C]([C]([CH][CH][CH]2)N[C@H](C(=O)N[C]([NH][C]2[CH][CH][C]([CH][C]2C)C)=O)C)C1 |
| Gibbs energy | -1255.922233 |
| Thermal correction to Energy | 0.583468 |
| Thermal correction to Enthalpy | 0.584412 |
| Thermal correction to Gibbs energy | 0.495424 |
