GENERAL INFO

Title: 000262056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3OS
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: -986.230297279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7993 -7.0738 -1.4861 7.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1024 -90.3465 -91.9429 -17.1707 -4.9342 1.6130

JOB |

Energies

Energy Value Units
SCF Done: -986.230294192 Eh
Zero-point correction 0.191214 Eh
Thermal correction to Energy 0.205001 Eh
Thermal correction to Enthalpy 0.205945 Eh
Thermal correction to Gibbs Free Energy 0.149721 Eh
Sum of electronic and zero-point Energies -986.039080 Eh
Sum of electronic and thermal Energies -986.025293 Eh
Sum of electronic and thermal Enthalpies -986.024349 Eh
Sum of electronic and thermal Free Energies -986.080573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4724 7.1337 -1.3316 7.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5142 -90.4386 -92.1236 -16.5068 4.0140 -1.3801

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