GENERAL INFO

Title: 000101400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 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: -963.018270006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0526 0.7441 0.2003 3.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4370 -93.9264 -84.0773 5.5505 -0.8280 -0.8989

JOB |

Energies

Energy Value Units
SCF Done: -963.018269690 Eh
Zero-point correction 0.150412 Eh
Thermal correction to Energy 0.162931 Eh
Thermal correction to Enthalpy 0.163875 Eh
Thermal correction to Gibbs Free Energy 0.110854 Eh
Sum of electronic and zero-point Energies -962.867858 Eh
Sum of electronic and thermal Energies -962.855338 Eh
Sum of electronic and thermal Enthalpies -962.854394 Eh
Sum of electronic and thermal Free Energies -962.907416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0265 -0.8657 -0.0071 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1364 -94.3162 -84.0693 -4.5964 -0.0134 -0.0249

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