| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(n(c1)c2nnc(s2)N3CCCC3)C(=O)NCCCN4CC[NH+](CC4)C5CCCCC5 |
| Molar mass | 472.28586 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09562 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.671314 |
| InChI | InChI=1/C24H38N7OS/c32-22(21-10-6-15-31(21)24-27-26-23(33-24)30-13-4-5-14-30)25-11-7-12-28-16-18-29(19-17-28)20-8-2-1-3-9-20/h6,10,15,20,29H,1-5,7-9,11-14,16-19H2,(H,25,32)/f/h25H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1783.577254 |
| Input SMILES | O=C(c1cccn1c1nnc(s1)N1CCCC1)NCCCN1CC[NH+](CC1)C1CCCCC1 |
| Number of orbitals | 575 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C24H38N7OS/c32-22(21-10-6-15-31(21)24-27-26-23(33-24)30-13-4-5-14-30)25-11-7-12-28-16-18-29(19-17-28)20-8-2-1-3-9-20/h6,10,15,20,29H,1-5,7-9,11-14,16-19H2,(H,25,32) |
| Total Energy | -1783.547404 |
| Entropy | 3.310683D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1783.54646 |
| Standard InChI Key | InChIKey=VNGMHZMIICTWDM-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(NCCCN1CC[NH](CC1)C2CCCCC2)c3cccn3C4=N[N][C](S4)N5CCCC5 |
| SMILES | O=C(C1=[CH][CH]=CN1C1=N[N][C](S1)N1CCCC1)NCCCN1CC[N@H](CC1)C1CCCCC1 |
| Gibbs energy | -1783.645168 |
| Thermal correction to Energy | 0.701164 |
| Thermal correction to Enthalpy | 0.702109 |
| Thermal correction to Gibbs energy | 0.6034 |
