GENERAL INFO

Title: 000070551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 2 S 1
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: -1100.52120190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8570 -2.2117 -1.5819 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8609 -100.7854 -106.7945 -1.3757 -9.4988 -4.0676

JOB |

Energies

Energy Value Units
SCF Done: -1100.52115284 Eh
Zero-point correction 0.217505 Eh
Thermal correction to Energy 0.234750 Eh
Thermal correction to Enthalpy 0.235694 Eh
Thermal correction to Gibbs Free Energy 0.168334 Eh
Sum of electronic and zero-point Energies -1100.303648 Eh
Sum of electronic and thermal Energies -1100.286403 Eh
Sum of electronic and thermal Enthalpies -1100.285459 Eh
Sum of electronic and thermal Free Energies -1100.352819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2710 -1.6906 2.2794 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4275 -107.6527 -96.6553 -3.7836 -6.2555 3.2115

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