GENERAL INFO

Title: 000100712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87201
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: -1100.48887564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4549 4.5743 -2.4561 6.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6701 -117.6720 -97.3389 14.9832 -15.4962 13.5183

JOB |

Energies

Energy Value Units
SCF Done: -1100.48883405 Eh
Zero-point correction 0.215701 Eh
Thermal correction to Energy 0.234147 Eh
Thermal correction to Enthalpy 0.235091 Eh
Thermal correction to Gibbs Free Energy 0.163788 Eh
Sum of electronic and zero-point Energies -1100.273133 Eh
Sum of electronic and thermal Energies -1100.254687 Eh
Sum of electronic and thermal Enthalpies -1100.253743 Eh
Sum of electronic and thermal Free Energies -1100.325046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8815 1.9319 -3.3658 6.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6531 -91.1974 -104.2930 -15.8169 12.9132 7.1230

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