| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c2c(c(n1)C(=O)NC)C[C@H](CC2)[NH2+]CC3(CCCCC3)[NH+]4CCCCC4 |
| Molar mass | 403.33111 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93562 |
| Number of basis functions | 517 |
| Zero Point Vibrational Energy | 0.690936 |
| InChI | InChI=1/C23H41N5O/c1-3-28-20-11-10-18(16-19(20)21(26-28)22(29)24-2)25-17-23(12-6-4-7-13-23)27-14-8-5-9-15-27/h18,27H,3-17,25H2,1-2H3,(H,24,29)/t18-/m0/s1/f/h24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1240.767807 |
| Input SMILES | CNC(=O)c1nn(c2c1C[C@H](CC2)[NH2+]CC1(CCCCC1)[NH+]1CCCCC1)CC |
| Number of orbitals | 517 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H41N5O/c1-3-28-20-11-10-18(16-19(20)21(26-28)22(29)24-2)25-17-23(12-6-4-7-13-23)27-14-8-5-9-15-27/h18,27H,3-17,25H2,1-2H3,(H,24,29)/t18-/m0/s1 |
| Total Energy | -1240.740155 |
| Entropy | 3.017206D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1240.73921 |
| Standard InChI Key | InChIKey=RNYWVSDQPZIZTC-SFHVURJKSA-N |
| Final Isomeric SMILES | CCN1[N][C]([C]2C[C@H](CC[C]12)[NH2]CC3(CCCCC3)[NH]4CCCCC4)C(=O)NC |
| SMILES | CC[N]1[N][C]([C]2[C]1CC[C@@H](C2)[NH2]CC1(CCCCC1)[NH]1CCCCC1)[C]([NH]C)=O |
| Gibbs energy | -1240.829168 |
| Thermal correction to Energy | 0.718588 |
| Thermal correction to Enthalpy | 0.719532 |
| Thermal correction to Gibbs energy | 0.629575 |
