GENERAL INFO

Title: 000125924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 3 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: -1137.75050908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7651 -4.3485 -4.2685 6.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1534 -108.1742 -101.6790 -27.2415 6.6850 -3.3126

JOB |

Energies

Energy Value Units
SCF Done: -1137.75051779 Eh
Zero-point correction 0.223700 Eh
Thermal correction to Energy 0.239396 Eh
Thermal correction to Enthalpy 0.240341 Eh
Thermal correction to Gibbs Free Energy 0.179610 Eh
Sum of electronic and zero-point Energies -1137.526817 Eh
Sum of electronic and thermal Energies -1137.511121 Eh
Sum of electronic and thermal Enthalpies -1137.510177 Eh
Sum of electronic and thermal Free Energies -1137.570908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9104 -4.0042 -4.5353 6.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1529 -107.5442 -101.7923 -28.3782 3.6838 -5.0927

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