GENERAL INFO

Title: 000274556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4S
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: -1275.19366930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0304 -4.5278 -1.6052 6.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1881 -126.1296 -121.2463 -14.3752 -15.5782 -2.1540

JOB |

Energies

Energy Value Units
SCF Done: -1275.19367287 Eh
Zero-point correction 0.290171 Eh
Thermal correction to Energy 0.310887 Eh
Thermal correction to Enthalpy 0.311831 Eh
Thermal correction to Gibbs Free Energy 0.237817 Eh
Sum of electronic and zero-point Energies -1274.903502 Eh
Sum of electronic and thermal Energies -1274.882786 Eh
Sum of electronic and thermal Enthalpies -1274.881842 Eh
Sum of electronic and thermal Free Energies -1274.955856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2466 -4.1976 -3.5676 6.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7663 -127.4396 -126.4076 10.3811 4.1399 -5.5973

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