GENERAL INFO

Title: 000253144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3S
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: -908.689326545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2096 3.4506 -0.0011 7.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7049 -74.0671 -85.6742 -8.4775 0.0033 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -908.689307330 Eh
Zero-point correction 0.143708 Eh
Thermal correction to Energy 0.153827 Eh
Thermal correction to Enthalpy 0.154771 Eh
Thermal correction to Gibbs Free Energy 0.107995 Eh
Sum of electronic and zero-point Energies -908.545600 Eh
Sum of electronic and thermal Energies -908.535480 Eh
Sum of electronic and thermal Enthalpies -908.534536 Eh
Sum of electronic and thermal Free Energies -908.581312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9200 3.9265 0.0011 7.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3996 -74.3638 -85.6745 8.9375 0.0029 -0.0002

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