GENERAL INFO

Title: 000237637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3OS
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: -949.424688211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6572 6.3790 2.5924 6.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6840 -83.4725 -86.9351 -20.4981 -8.5015 2.4857

JOB |

Energies

Energy Value Units
SCF Done: -949.424704322 Eh
Zero-point correction 0.208031 Eh
Thermal correction to Energy 0.222439 Eh
Thermal correction to Enthalpy 0.223384 Eh
Thermal correction to Gibbs Free Energy 0.164550 Eh
Sum of electronic and zero-point Energies -949.216674 Eh
Sum of electronic and thermal Energies -949.202265 Eh
Sum of electronic and thermal Enthalpies -949.201321 Eh
Sum of electronic and thermal Free Energies -949.260155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9164 6.8535 0.1705 6.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6968 -79.2740 -88.1224 -23.3040 -0.8853 1.0263

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