GENERAL INFO

Title: 000256171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4S
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: -1312.05465926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7225 1.8078 4.0659 4.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4511 -136.6008 -127.9815 14.9336 -21.2439 -3.3187

JOB |

Energies

Energy Value Units
SCF Done: -1312.05463587 Eh
Zero-point correction 0.275400 Eh
Thermal correction to Energy 0.295018 Eh
Thermal correction to Enthalpy 0.295962 Eh
Thermal correction to Gibbs Free Energy 0.224141 Eh
Sum of electronic and zero-point Energies -1311.779236 Eh
Sum of electronic and thermal Energies -1311.759618 Eh
Sum of electronic and thermal Enthalpies -1311.758674 Eh
Sum of electronic and thermal Free Energies -1311.830495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 2.5664 -3.6431 4.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8558 -136.7121 -126.9960 -11.3373 -24.0489 1.3395

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