GENERAL INFO

Title: 000209049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 1 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: -1025.40859978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2926 -0.8300 -1.0984 7.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8664 -92.7843 -98.9568 0.6372 3.9570 2.9884

JOB |

Energies

Energy Value Units
SCF Done: -1025.40866179 Eh
Zero-point correction 0.219615 Eh
Thermal correction to Energy 0.233878 Eh
Thermal correction to Enthalpy 0.234822 Eh
Thermal correction to Gibbs Free Energy 0.178192 Eh
Sum of electronic and zero-point Energies -1025.189047 Eh
Sum of electronic and thermal Energies -1025.174784 Eh
Sum of electronic and thermal Enthalpies -1025.173840 Eh
Sum of electronic and thermal Free Energies -1025.230469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1795 -1.4327 1.2165 7.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7673 -91.8130 -99.2833 -0.4087 4.6762 -1.3321

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