GENERAL INFO

Title: 000295774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3S
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: -951.551999831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3011 0.5898 1.1451 6.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3802 -80.6763 -93.2284 -5.0218 -1.1101 -2.0229

JOB |

Energies

Energy Value Units
SCF Done: -951.552035813 Eh
Zero-point correction 0.239659 Eh
Thermal correction to Energy 0.253343 Eh
Thermal correction to Enthalpy 0.254287 Eh
Thermal correction to Gibbs Free Energy 0.198022 Eh
Sum of electronic and zero-point Energies -951.312377 Eh
Sum of electronic and thermal Energies -951.298693 Eh
Sum of electronic and thermal Enthalpies -951.297748 Eh
Sum of electronic and thermal Free Energies -951.354014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3093 -1.0731 0.6401 6.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8771 -81.8990 -93.1959 -7.6415 0.5457 -0.1222

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