GENERAL INFO

Title: 000027742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -912.296985078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1244 -5.8935 1.1117 5.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4827 -76.0149 -90.0400 -12.4309 7.9321 5.6198

JOB |

Energies

Energy Value Units
SCF Done: -912.297015077 Eh
Zero-point correction 0.207927 Eh
Thermal correction to Energy 0.221412 Eh
Thermal correction to Enthalpy 0.222357 Eh
Thermal correction to Gibbs Free Energy 0.166475 Eh
Sum of electronic and zero-point Energies -912.089088 Eh
Sum of electronic and thermal Energies -912.075603 Eh
Sum of electronic and thermal Enthalpies -912.074659 Eh
Sum of electronic and thermal Free Energies -912.130540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9943 5.8110 1.1078 5.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3621 -70.9520 -89.6032 -8.6588 -8.2131 -3.5733

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