GENERAL INFO

Title: 000011330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 4 S 2
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: -1711.37354875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6555 2.9396 -2.4441 6.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6245 -153.1574 -138.3258 9.1373 -11.5506 4.4991

JOB |

Energies

Energy Value Units
SCF Done: -1711.37348678 Eh
Zero-point correction 0.297995 Eh
Thermal correction to Energy 0.321284 Eh
Thermal correction to Enthalpy 0.322228 Eh
Thermal correction to Gibbs Free Energy 0.241621 Eh
Sum of electronic and zero-point Energies -1711.075492 Eh
Sum of electronic and thermal Energies -1711.052203 Eh
Sum of electronic and thermal Enthalpies -1711.051259 Eh
Sum of electronic and thermal Free Energies -1711.131866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5265 2.1310 3.3537 6.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6576 -148.4987 -141.3406 -3.6237 -11.0759 -6.6691

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