GENERAL INFO

Title: 000161257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1519.93677621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7347 2.8037 -2.5480 4.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0538 -108.7724 -111.5833 7.8611 8.5674 3.1535

JOB |

Energies

Energy Value Units
SCF Done: -1519.93680435 Eh
Zero-point correction 0.247253 Eh
Thermal correction to Energy 0.267674 Eh
Thermal correction to Enthalpy 0.268618 Eh
Thermal correction to Gibbs Free Energy 0.195775 Eh
Sum of electronic and zero-point Energies -1519.689552 Eh
Sum of electronic and thermal Energies -1519.669130 Eh
Sum of electronic and thermal Enthalpies -1519.668186 Eh
Sum of electronic and thermal Free Energies -1519.741029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6767 3.5725 1.3375 4.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8680 -113.2940 -107.1761 -3.8203 10.8733 -0.4506

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