GENERAL INFO

Title: 000067070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 3 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: -1251.75918704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3628 -5.2612 1.2812 6.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3819 -105.7618 -125.6937 -18.7984 1.3676 12.6770

JOB |

Energies

Energy Value Units
SCF Done: -1251.75915197 Eh
Zero-point correction 0.236432 Eh
Thermal correction to Energy 0.255670 Eh
Thermal correction to Enthalpy 0.256614 Eh
Thermal correction to Gibbs Free Energy 0.189156 Eh
Sum of electronic and zero-point Energies -1251.522720 Eh
Sum of electronic and thermal Energies -1251.503482 Eh
Sum of electronic and thermal Enthalpies -1251.502538 Eh
Sum of electronic and thermal Free Energies -1251.569996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6110 5.0601 -1.4086 6.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4542 -101.9469 -126.4947 18.0828 -2.9472 11.2989

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