GENERAL INFO

Title: 000276759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N7O2S
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: -1125.46431841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4834 0.1361 -0.5998 13.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1101 -89.2690 -89.5294 12.5920 6.8732 9.6211

JOB |

Energies

Energy Value Units
SCF Done: -1125.46432230 Eh
Zero-point correction 0.148058 Eh
Thermal correction to Energy 0.162579 Eh
Thermal correction to Enthalpy 0.163523 Eh
Thermal correction to Gibbs Free Energy 0.105413 Eh
Sum of electronic and zero-point Energies -1125.316264 Eh
Sum of electronic and thermal Energies -1125.301743 Eh
Sum of electronic and thermal Enthalpies -1125.300799 Eh
Sum of electronic and thermal Free Energies -1125.358909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4907 -0.3889 0.1441 13.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2480 -82.2918 -95.6272 -10.6720 -4.3262 7.9107

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