GENERAL INFO

Title: 000097242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63703
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: -985.240458649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2337 1.1686 -0.3683 4.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0445 -97.7436 -84.3698 -12.2039 5.3554 3.0660

JOB |

Energies

Energy Value Units
SCF Done: -985.240394369 Eh
Zero-point correction 0.181504 Eh
Thermal correction to Energy 0.195713 Eh
Thermal correction to Enthalpy 0.196658 Eh
Thermal correction to Gibbs Free Energy 0.136837 Eh
Sum of electronic and zero-point Energies -985.058890 Eh
Sum of electronic and thermal Energies -985.044681 Eh
Sum of electronic and thermal Enthalpies -985.043737 Eh
Sum of electronic and thermal Free Energies -985.103558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2621 1.0958 0.2471 4.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5201 -96.7767 -84.5453 -13.4375 -1.0823 -3.6186

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