GENERAL INFO

Title: 000198103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120523
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: -985.115146904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1324 -4.6562 -0.3857 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6050 -86.8701 -85.5247 -13.1368 2.6071 -4.3927

JOB |

Energies

Energy Value Units
SCF Done: -985.115132469 Eh
Zero-point correction 0.181435 Eh
Thermal correction to Energy 0.195802 Eh
Thermal correction to Enthalpy 0.196746 Eh
Thermal correction to Gibbs Free Energy 0.138776 Eh
Sum of electronic and zero-point Energies -984.933698 Eh
Sum of electronic and thermal Energies -984.919331 Eh
Sum of electronic and thermal Enthalpies -984.918387 Eh
Sum of electronic and thermal Free Energies -984.976357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1953 3.4619 -3.0730 5.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6455 -81.3556 -91.3434 -10.2925 6.3178 1.7392

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