GENERAL INFO

Title: 000285195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3S2
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: -1598.04233416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1673 3.7211 1.6242 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3317 -135.6429 -124.7645 29.9455 -16.8069 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1598.04235605 Eh
Zero-point correction 0.286546 Eh
Thermal correction to Energy 0.309306 Eh
Thermal correction to Enthalpy 0.310250 Eh
Thermal correction to Gibbs Free Energy 0.226308 Eh
Sum of electronic and zero-point Energies -1597.755810 Eh
Sum of electronic and thermal Energies -1597.733050 Eh
Sum of electronic and thermal Enthalpies -1597.732106 Eh
Sum of electronic and thermal Free Energies -1597.816048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5920 3.1351 1.9448 5.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4618 -130.2160 -127.3220 35.0442 -9.7170 -0.8232

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