GENERAL INFO

Title: 000268794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O4S
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: -1536.83890132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2078 -9.7900 -1.9280 9.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6983 -167.6490 -156.6603 8.0507 -52.6051 -1.7346

JOB |

Energies

Energy Value Units
SCF Done: -1536.83882975 Eh
Zero-point correction 0.327367 Eh
Thermal correction to Energy 0.351474 Eh
Thermal correction to Enthalpy 0.352418 Eh
Thermal correction to Gibbs Free Energy 0.269685 Eh
Sum of electronic and zero-point Energies -1536.511463 Eh
Sum of electronic and thermal Energies -1536.487356 Eh
Sum of electronic and thermal Enthalpies -1536.486412 Eh
Sum of electronic and thermal Free Energies -1536.569144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 -9.9801 0.0773 9.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9442 -167.1490 -156.1313 -1.3296 -53.4003 0.4765

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