GENERAL INFO

Title: 000201233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1213.43851734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1388 0.4131 -4.3502 8.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0217 -117.2880 -121.2684 -2.7714 -25.5412 -0.4916

JOB |

Energies

Energy Value Units
SCF Done: -1213.43850271 Eh
Zero-point correction 0.216674 Eh
Thermal correction to Energy 0.233285 Eh
Thermal correction to Enthalpy 0.234229 Eh
Thermal correction to Gibbs Free Energy 0.171012 Eh
Sum of electronic and zero-point Energies -1213.221828 Eh
Sum of electronic and thermal Energies -1213.205218 Eh
Sum of electronic and thermal Enthalpies -1213.204274 Eh
Sum of electronic and thermal Free Energies -1213.267491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1312 -0.0211 4.3825 8.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5945 -117.3144 -121.2661 5.6019 -23.0998 0.5341

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