GENERAL INFO

Title: 000150086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -907.727900574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1139 -1.5768 -0.0077 7.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0050 -75.2844 -77.4293 19.4316 0.0753 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -907.727902125 Eh
Zero-point correction 0.133130 Eh
Thermal correction to Energy 0.145374 Eh
Thermal correction to Enthalpy 0.146318 Eh
Thermal correction to Gibbs Free Energy 0.093171 Eh
Sum of electronic and zero-point Energies -907.594772 Eh
Sum of electronic and thermal Energies -907.582528 Eh
Sum of electronic and thermal Enthalpies -907.581584 Eh
Sum of electronic and thermal Free Energies -907.634731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1207 1.5458 0.0044 7.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2640 -75.3107 -77.4294 -19.2044 0.0069 0.0112

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