GENERAL INFO

Title: 000160942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 8 S 1
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: -1631.28874409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1634 2.0533 2.1531 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7736 -144.2799 -153.2055 -12.4384 -0.3046 4.5061

JOB |

Energies

Energy Value Units
SCF Done: -1631.28869072 Eh
Zero-point correction 0.324400 Eh
Thermal correction to Energy 0.350516 Eh
Thermal correction to Enthalpy 0.351461 Eh
Thermal correction to Gibbs Free Energy 0.265981 Eh
Sum of electronic and zero-point Energies -1630.964291 Eh
Sum of electronic and thermal Energies -1630.938174 Eh
Sum of electronic and thermal Enthalpies -1630.937230 Eh
Sum of electronic and thermal Free Energies -1631.022709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7555 2.2995 2.4466 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0287 -141.1939 -151.7010 -15.2692 -1.4850 5.8321

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