GENERAL INFO

Title: 000016007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -985.081083372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1312 -3.5952 1.8370 4.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0375 -84.4563 -93.5351 10.9516 -6.6424 1.3377

JOB |

Energies

Energy Value Units
SCF Done: -985.081081514 Eh
Zero-point correction 0.170209 Eh
Thermal correction to Energy 0.183177 Eh
Thermal correction to Enthalpy 0.184122 Eh
Thermal correction to Gibbs Free Energy 0.129292 Eh
Sum of electronic and zero-point Energies -984.910872 Eh
Sum of electronic and thermal Energies -984.897904 Eh
Sum of electronic and thermal Enthalpies -984.896960 Eh
Sum of electronic and thermal Free Energies -984.951789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 3.4565 -2.1573 4.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0000 -85.6670 -93.1631 -9.7885 8.0146 0.6176

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