GENERAL INFO

Title: 000186696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1060.20107288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1598 2.9268 0.4540 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1648 -90.8793 -102.5697 11.3247 -7.2000 0.6300

JOB |

Energies

Energy Value Units
SCF Done: -1060.20107184 Eh
Zero-point correction 0.174494 Eh
Thermal correction to Energy 0.187948 Eh
Thermal correction to Enthalpy 0.188892 Eh
Thermal correction to Gibbs Free Energy 0.132116 Eh
Sum of electronic and zero-point Energies -1060.026578 Eh
Sum of electronic and thermal Energies -1060.013124 Eh
Sum of electronic and thermal Enthalpies -1060.012180 Eh
Sum of electronic and thermal Free Energies -1060.068956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 2.9266 -0.4799 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9225 -90.5073 -101.4572 -13.1712 -8.7035 0.7258

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