GENERAL INFO

Title: 000130131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -985.277600016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3096 5.8984 -3.0057 7.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5163 -90.3359 -83.8866 12.5676 -2.5589 4.0192

JOB |

Energies

Energy Value Units
SCF Done: -985.277580190 Eh
Zero-point correction 0.181356 Eh
Thermal correction to Energy 0.195549 Eh
Thermal correction to Enthalpy 0.196493 Eh
Thermal correction to Gibbs Free Energy 0.139188 Eh
Sum of electronic and zero-point Energies -985.096224 Eh
Sum of electronic and thermal Energies -985.082031 Eh
Sum of electronic and thermal Enthalpies -985.081087 Eh
Sum of electronic and thermal Free Energies -985.138392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1018 5.3551 0.2662 7.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4395 -81.8934 -82.2917 -13.1752 2.7035 0.5679

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