| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1nnnn1C[C@H]2CCCO2)[NH+](Cc3cc4cccc(c4[nH]c3=O)C)C5CCCC5 |
| Molar mass | 451.28215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14269 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.635869 |
| InChI | InChI=1/C25H35N6O2/c1-3-22(24-27-28-29-31(24)16-21-12-7-13-33-21)30(20-10-4-5-11-20)15-19-14-18-9-6-8-17(2)23(18)26-25(19)32/h6,8-9,14,20-22,30H,3-5,7,10-13,15-16H2,1-2H3,(H,26,32)/t21-,22-/m1/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1442.637488 |
| Input SMILES | CC[C@@H]([NH+](C1CCCC1)Cc1cc2cccc(c2[nH]c1=O)C)c1nnnn1C[C@H]1CCCO1 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C25H35N6O2/c1-3-22(24-27-28-29-31(24)16-21-12-7-13-33-21)30(20-10-4-5-11-20)15-19-14-18-9-6-8-17(2)23(18)26-25(19)32/h6,8-9,14,20-22,30H,3-5,7,10-13,15-16H2,1-2H3,(H,26,32)/t21-,22-/m1/s1 |
| Total Energy | -1442.608422 |
| Entropy | 3.187188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1442.607478 |
| Standard InChI Key | InChIKey=UDNYSIDZILWPBC-FGZHOGPDSA-N |
| Final Isomeric SMILES | CC[C@H]([C]1[N][N][N]N1C[C@H]2CCCO2)[NH](CC3=C[C]4[CH][CH][CH][C](C)[C]4NC3=O)C5CCCC5 |
| SMILES | CC[C@H]([C]1[N][N][N][N]1C[C@H]1CCCO1)[NH](C1CCCC1)CC1=[CH][C]2[CH][CH][CH][C]([C]2NC1=O)C |
| Gibbs energy | -1442.702504 |
| Thermal correction to Energy | 0.664935 |
| Thermal correction to Enthalpy | 0.665879 |
| Thermal correction to Gibbs energy | 0.570853 |
