GENERAL INFO

Title: 000286495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3OS
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: -908.946126698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4806 0.9161 0.7985 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7540 -67.2263 -77.9391 0.5295 -3.1632 1.9544

JOB |

Energies

Energy Value Units
SCF Done: -908.946125164 Eh
Zero-point correction 0.158702 Eh
Thermal correction to Energy 0.170467 Eh
Thermal correction to Enthalpy 0.171411 Eh
Thermal correction to Gibbs Free Energy 0.120760 Eh
Sum of electronic and zero-point Energies -908.787423 Eh
Sum of electronic and thermal Energies -908.775658 Eh
Sum of electronic and thermal Enthalpies -908.774714 Eh
Sum of electronic and thermal Free Energies -908.825365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4386 -1.0014 0.8253 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3536 -67.6977 -77.8101 -0.8640 3.1343 -1.9305

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