| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5[C@@H]4C=CC=C5 |
| Molar mass | 436.21488 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.55435 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.527565 |
| InChI | InChI=1/C24H27FN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22,27H,7-10,12-14H2,(H,26,31)(H,28,32)/t17-,18+,22-/m1/s1/f/h26,28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1445.218548 |
| Input SMILES | O=C(CNC(=O)N1CC[C@@H]2[C@@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=c2cc(F)ccc2=[NH+]C1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H27FN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22,27H,7-10,12-14H2,(H,26,31)(H,28,32)/t17-,18+,22-/m1/s1 |
| Total Energy | -1445.192212 |
| Entropy | 3.001643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1445.191268 |
| Standard InChI Key | InChIKey=GMWNTPQPBYJVQN-KGVIQGDOSA-N |
| Final Isomeric SMILES | FC1=CC2=C(CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5C=CC=C[C@H]45)CN[C]2C=C1 |
| SMILES | O=C(CNC(=O)N1CC[C@@H]2[C@@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=[C]2[C]([NH]C1)[CH]=[CH][C](=C2)F |
| Gibbs energy | -1445.280762 |
| Thermal correction to Energy | 0.5539 |
| Thermal correction to Enthalpy | 0.554845 |
| Thermal correction to Gibbs energy | 0.465351 |
