| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ncn1)NC[C@@]2(CCC[C@@H](C2)C)[NH+](C)C |
| Molar mass | 263.22357 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.7038 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.449292 |
| InChI | InChI=1/C15H27N4/c1-12-6-5-7-15(9-12,19(3)4)10-16-14-8-13(2)17-11-18-14/h8,11-12,19H,5-7,9-10H2,1-4H3,(H,16,17,18)/t12-,15-/m0/s1/f/h16H |
| Number of occupied orbitals | 72 |
| Energy at 0K | -800.895524 |
| Input SMILES | C[C@H]1CCC[C@](C1)(CNc1ncnc(c1)C)[NH+](C)C |
| Number of orbitals | 339 |
| Number of virtual orbitals | 267 |
| Standard InChI | InChI=1S/C15H27N4/c1-12-6-5-7-15(9-12,19(3)4)10-16-14-8-13(2)17-11-18-14/h8,11-12,19H,5-7,9-10H2,1-4H3,(H,16,17,18)/t12-,15-/m0/s1 |
| Total Energy | -800.877125 |
| Entropy | 2.230186D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -800.876181 |
| Standard InChI Key | InChIKey=AIFWPQYKJMWZNV-WFASDCNBSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([N][CH][N]1)NC[C@@]2(CCC[C@H](C)C2)[NH](C)C |
| SMILES | C[C@H]1CCC[C@](C1)(CN[C]1[N][CH][N][C]([CH]1)C)[NH](C)C |
| Gibbs energy | -800.942674 |
| Thermal correction to Energy | 0.46769 |
| Thermal correction to Enthalpy | 0.468634 |
| Thermal correction to Gibbs energy | 0.402141 |
