GENERAL INFO

Title: 000250366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157330
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: -908.922098669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 -6.7150 0.0009 6.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9983 -71.6334 -82.3408 18.1183 -0.0052 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -908.922115018 Eh
Zero-point correction 0.155560 Eh
Thermal correction to Energy 0.168415 Eh
Thermal correction to Enthalpy 0.169359 Eh
Thermal correction to Gibbs Free Energy 0.114407 Eh
Sum of electronic and zero-point Energies -908.766555 Eh
Sum of electronic and thermal Energies -908.753700 Eh
Sum of electronic and thermal Enthalpies -908.752756 Eh
Sum of electronic and thermal Free Energies -908.807708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2081 6.7301 -0.0009 6.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4842 -72.0129 -82.3408 -17.6964 0.0052 -0.0006

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