GENERAL INFO

Title: 000104838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 4 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: -1329.39745560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4970 -4.0428 -2.4127 5.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3083 -117.9813 -122.3204 19.6788 -4.1621 1.9539

JOB |

Energies

Energy Value Units
SCF Done: -1329.39742478 Eh
Zero-point correction 0.284781 Eh
Thermal correction to Energy 0.306699 Eh
Thermal correction to Enthalpy 0.307644 Eh
Thermal correction to Gibbs Free Energy 0.230806 Eh
Sum of electronic and zero-point Energies -1329.112643 Eh
Sum of electronic and thermal Energies -1329.090725 Eh
Sum of electronic and thermal Enthalpies -1329.089781 Eh
Sum of electronic and thermal Free Energies -1329.166619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6033 -4.4676 -1.2080 5.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6007 -118.2141 -122.6330 17.3000 -9.1115 0.9742

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