GENERAL INFO

Title: 000158679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 2 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: -982.819193067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6319 -1.4056 -0.5642 3.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6098 -75.7473 -87.8064 2.4044 -3.4484 -2.8833

JOB |

Energies

Energy Value Units
SCF Done: -982.819192560 Eh
Zero-point correction 0.138074 Eh
Thermal correction to Energy 0.150537 Eh
Thermal correction to Enthalpy 0.151482 Eh
Thermal correction to Gibbs Free Energy 0.098581 Eh
Sum of electronic and zero-point Energies -982.681119 Eh
Sum of electronic and thermal Energies -982.668655 Eh
Sum of electronic and thermal Enthalpies -982.667711 Eh
Sum of electronic and thermal Free Energies -982.720612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5910 1.5116 -0.4724 3.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7219 -75.9288 -87.2073 2.7068 2.8472 4.1281

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