GENERAL INFO

Title: 000270274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3OS
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: -910.159219796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0607 -9.1353 -0.2844 10.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0296 -81.4225 -80.9423 -0.3196 -4.9612 -1.0234

JOB |

Energies

Energy Value Units
SCF Done: -910.159251293 Eh
Zero-point correction 0.177600 Eh
Thermal correction to Energy 0.191039 Eh
Thermal correction to Enthalpy 0.191983 Eh
Thermal correction to Gibbs Free Energy 0.136546 Eh
Sum of electronic and zero-point Energies -909.981652 Eh
Sum of electronic and thermal Energies -909.968213 Eh
Sum of electronic and thermal Enthalpies -909.967269 Eh
Sum of electronic and thermal Free Energies -910.022706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4894 8.7820 -1.0141 10.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2983 -82.5238 -81.1923 -2.7759 5.0542 1.8150

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