| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+](CCC)CCNC(=O)[C@H]1CCCN(C1)c2c3c(ncn2)n4c(n3)CCCCC4 |
| Molar mass | 442.32943 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12991 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.693971 |
| InChI | InChI=1/C24H40N7O/c1-3-12-29(13-4-2)16-11-25-24(32)19-9-8-14-30(17-19)22-21-23(27-18-26-22)31-15-7-5-6-10-20(31)28-21/h18-19,29H,3-17H2,1-2H3,(H,25,32)/t19-/m0/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1387.31131 |
| Input SMILES | CCC[NH+](CCC)CCNC(=O)[C@H]1CCCN(C1)c1ncnc2c1nc1n2CCCCC1 |
| Number of orbitals | 560 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C24H40N7O/c1-3-12-29(13-4-2)16-11-25-24(32)19-9-8-14-30(17-19)22-21-23(27-18-26-22)31-15-7-5-6-10-20(31)28-21/h18-19,29H,3-17H2,1-2H3,(H,25,32)/t19-/m0/s1 |
| Total Energy | -1387.281588 |
| Entropy | 3.209559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1387.280644 |
| Standard InChI Key | InChIKey=CTTPCKWIXCNDPD-IBGZPJMESA-N |
| Final Isomeric SMILES | CCC[NH](CCC)CCNC(=O)[C@H]1CCCN(C1)[C]2[N][CH][N][C]3[C]2N=C4CCCCCN34 |
| SMILES | CCC[NH](CCNC(=O)[C@H]1CCC[N@@](C1)[C]1[N][CH][N][C]2[C]1N=C1N2CCCCC1)CCC |
| Gibbs energy | -1387.376337 |
| Thermal correction to Energy | 0.723693 |
| Thermal correction to Enthalpy | 0.724638 |
| Thermal correction to Gibbs energy | 0.628944 |
