| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC[C@@H](c1ccccn1)Nc2[nH]c(=O)c3c(n2)CC[NH2+]CC3 |
| Molar mass | 316.17735 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57182 |
| Number of basis functions | 389 |
| Zero Point Vibrational Energy | 0.414389 |
| InChI | InChI=1/C16H22N5O2/c1-23-10-14(13-4-2-3-7-18-13)20-16-19-12-6-9-17-8-5-11(12)15(22)21-16/h2-4,7,14H,5-6,8-10,17H2,1H3,(H2,19,20,21,22)/t14-/m0/s1/f/h20-21H |
| Number of occupied orbitals | 84 |
| Energy at 0K | -1040.08152 |
| Input SMILES | COC[C@@H](c1ccccn1)Nc1nc2CC[NH2+]CCc2c(=O)[nH]1 |
| Number of orbitals | 389 |
| Number of virtual orbitals | 305 |
| Standard InChI | InChI=1S/C16H22N5O2/c1-23-10-14(13-4-2-3-7-18-13)20-16-19-12-6-9-17-8-5-11(12)15(22)21-16/h2-4,7,14H,5-6,8-10,17H2,1H3,(H2,19,20,21,22)/t14-/m0/s1 |
| Total Energy | -1040.061957 |
| Entropy | 2.376321D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1040.061012 |
| Standard InChI Key | InChIKey=SRLGUAADYLTTRN-AWEZNQCLSA-N |
| Final Isomeric SMILES | COC[C@H](N[C]1[N][C]2CC[NH2]CC[C]2C(=O)N1)[C]3[CH][CH][CH][CH][N]3 |
| SMILES | COC[C@@H]([C]1[CH][CH][CH][CH][N]1)[NH][C]1[N][C]2[C]([C](=O)N1)CC[NH2]CC2 |
| Gibbs energy | -1040.131862 |
| Thermal correction to Energy | 0.433952 |
| Thermal correction to Enthalpy | 0.434897 |
| Thermal correction to Gibbs energy | 0.364047 |
