GENERAL INFO

Title: 000101495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 5 O 1 P 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1361.12551138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6717 -0.6547 -0.6547 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9496 -94.5479 -105.4210 1.2246 -14.8719 3.1054

JOB |

Energies

Energy Value Units
SCF Done: -1361.12548271 Eh
Zero-point correction 0.197970 Eh
Thermal correction to Energy 0.214704 Eh
Thermal correction to Enthalpy 0.215649 Eh
Thermal correction to Gibbs Free Energy 0.151925 Eh
Sum of electronic and zero-point Energies -1360.927513 Eh
Sum of electronic and thermal Energies -1360.910778 Eh
Sum of electronic and thermal Enthalpies -1360.909834 Eh
Sum of electronic and thermal Free Energies -1360.973558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4935 -0.7406 1.1095 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3245 -95.9272 -106.1467 -3.7286 -12.8578 -4.4582

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