GENERAL INFO

Title: 000058638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 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: -1289.81313568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7570 -2.2181 5.0555 6.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5438 -127.2509 -125.9856 -27.2437 -0.8020 3.8073

JOB |

Energies

Energy Value Units
SCF Done: -1289.81312622 Eh
Zero-point correction 0.242179 Eh
Thermal correction to Energy 0.260716 Eh
Thermal correction to Enthalpy 0.261660 Eh
Thermal correction to Gibbs Free Energy 0.193063 Eh
Sum of electronic and zero-point Energies -1289.570947 Eh
Sum of electronic and thermal Energies -1289.552411 Eh
Sum of electronic and thermal Enthalpies -1289.551467 Eh
Sum of electronic and thermal Free Energies -1289.620064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8905 2.0681 -5.6536 6.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0614 -132.0957 -127.5547 21.1372 2.8696 6.4715

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